导航

HEAS Data Platform · 材料科学计算数据库

Zn6CdNi5

Alexandria ALEX

Alex-ID: agm006136407 · 空间群: Cmmm (#65)

基础信息

化学式
Zn6CdNi5
Alex-ID
agm006136407
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
156.46
ų
晶胞参数 a
3.8205
Å
晶胞参数 b
7.1264
Å
晶胞参数 c
6.0522
Å
α 角
90.00
°
β 角
108.28
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zn6CdNi5
Ni
5.00 · 41.7%
Zn
6.00 · 50.0%
Cd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0628
eV/atom
形成能
-0.1510
eV/atom
校正后总能量
-39.3238
eV
原始总能量
-39.3238
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
4.1666
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Zn53Ni16 Cd ZnNi

计算时间

2023-09-02 12:58:59.180763

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136407).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006136407
data_agm006136407
_cell_length_a     3.82046
_cell_length_b     7.12638
_cell_length_c     6.05220
_cell_angle_alpha  89.99989
_cell_angle_beta   108.27949
_cell_angle_gamma  89.99959
_cell_volume       156.46252
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ni1 Ni 0.66674 0.50000 0.33311 1.00000
  Ni2 Ni 0.32773 0.99999 0.65496 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.67227 0.00001 0.34504 1.00000
  Ni5 Ni 0.33326 0.50000 0.66689 1.00000
  Zn1 Zn 0.82774 0.73707 0.65569 1.00000
  Zn2 Zn 0.82775 0.26292 0.65570 1.00000
  Zn3 Zn 0.50000 0.27482 1.00000 1.00000
  Zn4 Zn 0.50000 0.72518 0.00000 1.00000
  Zn5 Zn 0.17225 0.73708 0.34430 1.00000
  Zn6 Zn 0.17226 0.26293 0.34431 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
获取直接链接